Chem
J-GLOBAL ID：201707021149879889   Nikkaji number：J3.601.426A

I-BRD9

4-{5-エチル-4-オキソ-7-[3-(トリフルオロメチル)フェニル]-4H,5H-チエノ[3,2-c]ピリジン-2-イミドアミド}チアン-1,1-ジイウム-1,1-ビス(オラート)
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C22H22F3N3O[O-]2S[S+2]
Molecular formula furigana： C22-H22-F3-N3-O3-S2
Molecular weight： 497.550
InChI： InChI=1S/C22H22F3N3O3S2/c1-2-28-12-17(13-4-3-5-14(10-13)22(23,24)25)19-16(21(28)29)11-18(32-19)20(26)27-15-6-8-33(30,31)9-7-15/h3-5,10-12,15H,2,6-9H2,1H3,(H2,26,27)
InChI key： WRUWGLUCNBMGPS-UHFFFAOYSA-N
SMILES： CCn1cc(c2cccc(c2)C(F)(F)F)c2sc(cc2c1=O)C(=N)NC1CC[S+2]([O-])([O-])CC1
Systematic name  (4)：
  • N-[(テトラヒドロ-2H-チオピラン1,1-ジオキシド)-4-イル]-4-オキソ-5-エチル-7-[3-(トリフルオロメチル)フェニル]-4,5-ジヒドロチエノ[3,2-c]ピリジン-2-カルボアミジン
  • 4-[[イミノ[4-オキソ-5-エチル-4,5-ジヒドロ-7-[3-(トリフルオロメチル)フェニル]チエノ[3,2-c]ピリジン-2-イル]メチル]アミノ]テトラヒドロ-2H-チオピラン1,1-ジオキシド
  • 4-{5-エチル-4-オキソ-7-[3-(トリフルオロメチル)フェニル]-4H,5H-チエノ[3,2-c]ピリジン-2-イミドアミド}チアン-1,1-ジイウム-1,1-ビス(オラート)
  • 4-{5-ethyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-4H,5H-thieno[3,2-c]pyridine-2-imidamido}thiane-1,1-diium-1,1-bis(olate)
Other name (3)：
  • N-[(Tetrahydro-2H-thiopyran 1,1-dioxide)-4-yl]-4-oxo-5-ethyl-7-[3-(trifluoromethyl)phenyl]-4,5-dihydrothieno[3,2-c]pyridine-2-carboxamidine
  • 4-[[Imino[4-oxo-5-ethyl-4,5-dihydro-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-yl]methyl]amino]tetrahydro-2H-thiopyran 1,1-dioxide
  • I-BRD9
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